methyl 2-[1-benzyl-8-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase ID: 430505
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)Cc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-16(2)13-22-11-9-21(10-12-22)19(26)23(15-18(25)28-3)20(27)24(21)14-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
• InChIKey: AOHYRVJRMFYPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-benzyl-8-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-benzyl-8-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• Synonyms: methyl (1-benzyl-8-isobutyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5457485
• LogD (pH = 7.4): -0.27743736
• Log P: 1.8447386
• Molar Refractivity: 105.5409 cm^3
• Polarizability: 41.21812 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -2.7
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5